methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C18H17N3O3S — CID 4546836

IUPACmethyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C18H17N3O3S/c1-21(2)13-7-4-11(5-8-13)16(22)20-18-19-14-9-6-12(17(23)24-3)10-15(14)25-18/h4-10H,1-3H3,(H,19,20,22)
InChIKeyLZDVXKNSQJHGJH-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4546836) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4546836
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C18H17N3O3S/c1-21(2)13-7-4-11(5-8-13)16(22)20-18-19-14-9-6-12(17(23)24-3)10-15(14)25-18/h4-10H,1-3H3,(H,19,20,22)
InChIKeyLZDVXKNSQJHGJH-UHFFFAOYSA-N
XLogP3.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 4546836) is methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(N(C)C)cc3)sc2c1.
What is the InChIKey of methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LZDVXKNSQJHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-21(2)13-7-4-11(5-8-13)16(22)20-18-19-14-9-6-12(17(23)24-3)10-15(14)25-18/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).